[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate

C33H28O10 — CID 58309164

IUPAC[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3c2C2CCC3C2)cc1
InChIInChI=1S/C33H28O10/c1-3-28(34)40-18-38-24-11-7-20(8-12-24)32(36)42-26-15-16-27(31-23-6-5-22(17-23)30(26)31)43-33(37)21-9-13-25(14-10-21)39-19-41-29(35)4-2/h3-4,7-16,22-23H,1-2,5-6,17-19H2
InChIKeyTWKKKVFEMRZCDF-UHFFFAOYSA-N
MW584.58 g/mol
LogP5.62
Rot. Bonds12

About [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate

[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 58309164) has the molecular formula C33H28O10 and a molecular weight of 584.58 g/mol. Its IUPAC name is [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID58309164
Molecular FormulaC33H28O10
Molecular Weight584.58 g/mol
Exact Mass584.17
IUPAC Name[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3c2C2CCC3C2)cc1
InChIInChI=1S/C33H28O10/c1-3-28(34)40-18-38-24-11-7-20(8-12-24)32(36)42-26-15-16-27(31-23-6-5-22(17-23)30(26)31)43-33(37)21-9-13-25(14-10-21)39-19-41-29(35)4-2/h3-4,7-16,22-23H,1-2,5-6,17-19H2
InChIKeyTWKKKVFEMRZCDF-UHFFFAOYSA-N
XLogP5.62
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182
(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 59366305
[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118135056
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743

Frequently Asked Questions

What is the IUPAC name of [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 58309164) is [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3c2C2CCC3C2)cc1.
What is the InChIKey of [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is TWKKKVFEMRZCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O10/c1-3-28(34)40-18-38-24-11-7-20(8-12-24)32(36)42-26-15-16-27(31-23-6-5-22(17-23)30(26)31)43-33(37)21-9-13-25(14-10-21)39-19-41-29(35)4-2/h3-4,7-16,22-23H,1-2,5-6,17-19H2.
What are the key properties of [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate?
[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 584.58 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 58309164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).